1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea

C15H13ClN4O4 — CID 3646959

IUPAC1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H13ClN4O4/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)7-13(14(10)21)20(23)24/h2-8,21H,1H3,(H2,18,19,22)
InChIKeyQWHNBRFPAACQMK-UHFFFAOYSA-N
MW348.75 g/mol
LogP3.42
Rot. Bonds4

About 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea

1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3646959) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3646959
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Name1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H13ClN4O4/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)7-13(14(10)21)20(23)24/h2-8,21H,1H3,(H2,18,19,22)
InChIKeyQWHNBRFPAACQMK-UHFFFAOYSA-N
XLogP3.42
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 3646959) is 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is QWHNBRFPAACQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)7-13(14(10)21)20(23)24/h2-8,21H,1H3,(H2,18,19,22).
What are the key properties of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 348.75 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3646959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).